Entering Link 1 = C:\G09W\l1.exe PID= 4516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ms408\Desktop\hcn_opt.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.2901 1.24573 0. C -1.4367 1.24573 0. H -2.5067 1.24573 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1466 estimate D2E/DX2 ! ! R2 R(2,3) 1.07 estimate D2E/DX2 ! ! A1 L(1,2,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.290102 1.245734 0.000000 2 6 0 -1.436702 1.245734 0.000000 3 1 0 -2.506702 1.245734 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.146600 0.000000 3 H 2.216600 1.070000 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.649729 2 6 0 0.000000 0.000000 -0.496871 3 1 0 0.000000 0.000000 -1.566871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.8885628 44.8885628 Standard basis: 3-21G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 20 basis functions, 33 primitive gaussians, 20 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0222655492 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 20 RedAO= T NBF= 12 0 4 4 NBsUse= 20 1.00D-06 NBFU= 12 0 4 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=924003. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -92.9071146839 A.U. after 11 cycles Convg = 0.3206D-08 -V/T = 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.27514 -10.17623 -0.94892 -0.60018 -0.36640 Alpha occ. eigenvalues -- -0.36640 -0.36485 Alpha virt. eigenvalues -- 0.03456 0.03456 0.09978 0.36704 0.69364 Alpha virt. eigenvalues -- 0.69364 0.85719 1.00218 1.13857 1.13857 Alpha virt. eigenvalues -- 1.22328 1.27936 2.69913 Condensed to atoms (all electrons): 1 2 3 1 N 6.663374 0.768311 -0.040701 2 C 0.768311 4.844400 0.305381 3 H -0.040701 0.305381 0.426247 Mulliken atomic charges: 1 1 N -0.390983 2 C 0.081909 3 H 0.309074 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.390983 2 C 0.390983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 48.8777 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7323 Tot= 2.7323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3243 YY= -11.3243 ZZ= -9.9926 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4439 YY= -0.4439 ZZ= 0.8878 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.3010 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2084 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2084 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8056 YYYY= -9.8056 ZZZZ= -33.7716 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2685 XXZZ= -8.3765 YYZZ= -8.3765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.402226554925D+01 E-N=-2.645355287739D+02 KE= 9.219253306862D+01 Symmetry A1 KE= 8.658488230557D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.803825381525D+00 Symmetry B2 KE= 2.803825381525D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.036089789 0.000000000 0.000000000 2 6 -0.041442680 0.000000000 0.000000000 3 1 0.005352891 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.041442680 RMS 0.018404776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036089789 RMS 0.018242302 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 1.36980 R2 0.00000 0.37230 A1 0.00000 0.00000 0.00499 A2 0.00000 0.00000 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.00499 0.00499 0.37230 1.36980 RFO step: Lambda=-1.02688898D-03 EMin= 4.99391718D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00932037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16676 0.03609 0.00000 0.02633 0.02633 2.19309 R2 2.02201 -0.00535 0.00000 -0.01434 -0.01434 2.00767 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.036090 0.000450 NO RMS Force 0.018242 0.000300 NO Maximum Displacement 0.013555 0.001800 NO RMS Displacement 0.009320 0.001200 NO Predicted change in Energy=-5.139063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.283344 1.245734 0.000000 2 6 0 -1.443875 1.245734 0.000000 3 1 0 -2.506288 1.245734 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.160532 0.000000 3 H 2.222944 1.062412 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656152 2 6 0 0.000000 0.000000 -0.504379 3 1 0 0.000000 0.000000 -1.566792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.0764832 44.0764832 Standard basis: 3-21G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 20 basis functions, 33 primitive gaussians, 20 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8059943477 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 20 RedAO= T NBF= 12 0 4 4 NBsUse= 20 1.00D-06 NBFU= 12 0 4 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=924003. SCF Done: E(RB3LYP) = -92.9076278045 A.U. after 8 cycles Convg = 0.2077D-08 -V/T = 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000998069 0.000000000 0.000000000 2 6 -0.000044528 0.000000000 0.000000000 3 1 -0.000953541 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998069 RMS 0.000460358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000998069 RMS 0.000690178 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.13D-04 DEPred=-5.14D-04 R= 9.98D-01 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 5.0454D-01 8.9935D-02 Trust test= 9.98D-01 RLast= 3.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.31628 R2 -0.03055 0.38374 A1 0.00000 0.00000 0.00499 A2 0.00000 0.00000 0.00000 0.00499 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00499 0.00499 0.38274 1.31728 RFO step: Lambda=-3.06060767D-06 EMin= 4.99391718D-03 Quartic linear search produced a step of 0.01294. Iteration 1 RMS(Cart)= 0.00123688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19309 0.00100 0.00034 0.00049 0.00083 2.19392 R2 2.00767 0.00095 -0.00019 0.00271 0.00253 2.01020 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.001962 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-1.623503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.282605 1.245734 0.000000 2 6 0 -1.443575 1.245734 0.000000 3 1 0 -2.507326 1.245734 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.160970 0.000000 3 H 2.224721 1.063751 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656467 2 6 0 0.000000 0.000000 -0.504503 3 1 0 0.000000 0.000000 -1.568254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.0314192 44.0314192 Standard basis: 3-21G (6D, 7F) There are 12 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 20 basis functions, 33 primitive gaussians, 20 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7936712835 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 20 RedAO= T NBF= 12 0 4 4 NBsUse= 20 1.00D-06 NBFU= 12 0 4 4 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=924003. SCF Done: E(RB3LYP) = -92.9076293221 A.U. after 7 cycles Convg = 0.2528D-08 -V/T = 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000926 0.000000000 0.000000000 2 6 -0.000077691 0.000000000 0.000000000 3 1 0.000078617 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078617 RMS 0.000036844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078617 RMS 0.000039311 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-06 DEPred=-1.62D-06 R= 9.35D-01 SS= 1.41D+00 RLast= 2.66D-03 DXNew= 5.0454D-01 7.9846D-03 Trust test= 9.35D-01 RLast= 2.66D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.28524 R2 -0.02601 0.41660 A1 0.00000 0.00000 0.00499 A2 0.00000 0.00000 0.00000 0.00499 ITU= 1 1 0 Eigenvalues --- 0.00499 0.00499 0.41582 1.28602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94194 0.05806 Iteration 1 RMS(Cart)= 0.00007810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.19392 0.00000 -0.00005 0.00004 0.00000 2.19391 R2 2.01020 -0.00008 -0.00015 -0.00004 -0.00019 2.01001 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-7.431214D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.161 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0638 -DE/DX = -0.0001 ! ! A1 L(1,2,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.282605 1.245734 0.000000 2 6 0 -1.443575 1.245734 0.000000 3 1 0 -2.507326 1.245734 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.160970 0.000000 3 H 2.224721 1.063751 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.656467 2 6 0 0.000000 0.000000 -0.504503 3 1 0 0.000000 0.000000 -1.568254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.0314192 44.0314192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.27901 -10.17921 -0.94327 -0.60329 -0.36659 Alpha occ. eigenvalues -- -0.36327 -0.36327 Alpha virt. eigenvalues -- 0.02875 0.02875 0.10097 0.36576 0.69450 Alpha virt. eigenvalues -- 0.69450 0.85079 1.00632 1.13604 1.13604 Alpha virt. eigenvalues -- 1.21425 1.26845 2.68521 Condensed to atoms (all electrons): 1 2 3 1 N 6.676340 0.753563 -0.040049 2 C 0.753563 4.863167 0.304095 3 H -0.040049 0.304095 0.425275 Mulliken atomic charges: 1 1 N -0.389854 2 C 0.079175 3 H 0.310679 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.389854 2 C 0.389854 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 49.3367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7221 Tot= 2.7221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3635 YY= -11.3635 ZZ= -9.9947 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4563 YY= -0.4563 ZZ= 0.9125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.2928 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2111 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.8668 YYYY= -9.8668 ZZZZ= -34.2770 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2889 XXZZ= -8.4685 YYZZ= -8.4685 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.379367128352D+01 E-N=-2.640246326600D+02 KE= 9.213023352153D+01 Symmetry A1 KE= 8.654364009653D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.793296712502D+00 Symmetry B2 KE= 2.793296712502D+00 1|1|UNPC-CHWS-LAP64|FOpt|RB3LYP|3-21G|C1H1N1|MS408|06-Dec-2012|0||# op t b3lyp/3-21g geom=connectivity||Title Card Required||0,1|N,-0.2826053 371,1.24573377,0.|C,-1.443575431,1.24573377,0.|H,-2.5073263719,1.24573 377,0.||Version=EM64W-G09RevC.01|State=1-SG|HF=-92.9076293|RMSD=2.528e -009|RMSF=3.684e-005|Dipole=-1.0709485,0.,0.|Quadrupole=0.6784249,-0.3 392124,-0.3392124,0.,0.,0.|PG=C*V [C*(H1C1N1)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 19:47:38 2012.